2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid

C10H17NO3 — CID 43618661

IUPAC2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
SMILESC/C=C/C(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-6-8(12)11-10(3,7-5-2)9(13)14/h4,6H,5,7H2,1-3H3,(H,11,12)(H,13,14)/b6-4+
InChIKeyKXPJTRYCMBETLW-GQCTYLIASA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid

2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid (PubChem CID 43618661) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
PubChem CID43618661
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
SMILESC/C=C/C(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-6-8(12)11-10(3,7-5-2)9(13)14/h4,6H,5,7H2,1-3H3,(H,11,12)(H,13,14)/b6-4+
InChIKeyKXPJTRYCMBETLW-GQCTYLIASA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid (CID 43618661) is 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid is C/C=C/C(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid?
The InChIKey is KXPJTRYCMBETLW-GQCTYLIASA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-6-8(12)11-10(3,7-5-2)9(13)14/h4,6H,5,7H2,1-3H3,(H,11,12)(H,13,14)/b6-4+.
What are the key properties of 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid?
2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).